N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C26H24FN3O — CID 20920790

About N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 20920790) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• PubChem CID: 20920790
• Molecular Formula: C26H24FN3O
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.19
• IUPAC Name: N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
• SMILES: CCc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
• InChI: InChI=1S/C26H24FN3O/c1-2-17-7-3-5-9-22(17)29-26(31)30-16-15-21-20-8-4-6-10-23(20)28-24(21)25(30)18-11-13-19(27)14-12-18/h3-14,25,28H,2,15-16H2,1H3,(H,29,31)
• InChIKey: XMSDMZQTTLBKJN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The IUPAC name of N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 20920790) is N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

What is the SMILES notation for N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The canonical SMILES for N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CCc1ccccc1NC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1.

What is the InChIKey of N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

The InChIKey is XMSDMZQTTLBKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-2-17-7-3-5-9-22(17)29-26(31)30-16-15-21-20-8-4-6-10-23(20)28-24(21)25(30)18-11-13-19(27)14-12-18/h3-14,25,28H,2,15-16H2,1H3,(H,29,31).

What are the key properties of N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?

N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 20920790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).